qcscine/readuct: Release 4.0.0
- Brunken, Christoph
- Csizi, Katja-Sophia
- Grimmel, Stephanie A.
- Gugler, Stefan
- Sobez, Jan-Grimo
- Steiner, Miguel
- Türtscher, Paul L.
- Unsleber, Jan P.
- Vaucher, Alain C.
- Weymuth, Thomas
- Reiher, Markus
Publication date
June 2022
DOIAbstract
Changes: Add 2nd Newton trajectory scan algorithm (NT2) Update automatic TS mode picking to respect frequencies to some degree Deprecate BondOrderTask and allow bond order calculation in SinglePointTask Add option for spin propensity check Add option to optimize periodic boundaries in geometry optimizatio
Add to ORKG